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514800-80-7 molecular structure
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4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxylic acid

ChemBase ID: 24897
Molecular Formular: C6H7ClN2O2
Molecular Mass: 174.58498
Monoisotopic Mass: 174.01960515
SMILES and InChIs

SMILES:
c1(nn(c(c1Cl)C)C)C(=O)O
Canonical SMILES:
OC(=O)c1nn(c(c1Cl)C)C
InChI:
InChI=1S/C6H7ClN2O2/c1-3-4(7)5(6(10)11)8-9(3)2/h1-2H3,(H,10,11)
InChIKey:
MBPORVLOAPWZHK-UHFFFAOYSA-N

Cite this record

CBID:24897 http://www.chembase.cn/molecule-24897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
4-chloro-1,5-dimethylpyrazole-3-carboxylic acid
Synonyms
4-Chloro-1,5-dimethyl-1H-pyrazole-3-carboxylic acid
CAS Number
514800-80-7
MDL Number
MFCD02253705
PubChem SID
160988204
PubChem CID
4585644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4585644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0405393  H Acceptors
H Donor LogD (pH = 5.5) -1.1780907 
LogD (pH = 7.4) -2.2215364  Log P 1.2481451 
Molar Refractivity 51.8001 cm3 Polarizability 15.087289 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.658 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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